MMsINC Database Search


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MMsINC code: MMs00066065

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5575 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.1577	SlogP: 1.45377	Reactive groups: 0

Topological Properties
Globularity: 0.0283184	Sterimol/B1: 2.75213	Sterimol/B2: 2.79232	Sterimol/B3: 2.97686
Sterimol/B4: 5.52494	Sterimol/L: 11.6003

Surface and Volume Properties
Accessible surface: 373.049	Positive charged surface: 234.304	Negative charged surface: 133.181	Volume: 177
Hydrophobic surface: 265.501	Hydrophilic surface: 107.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.